2-[5-(but-3-enylcarbamoylamino)-2-pyridinyl]acetic acid

C12H15N3O3 — CID 107340820

IUPAC2-[5-(but-3-enylcarbamoylamino)-2-pyridinyl]acetic acid
SMILESC=CCCNC(=O)Nc1ccc(CC(=O)O)nc1
InChIInChI=1S/C12H15N3O3/c1-2-3-6-13-12(18)15-10-5-4-9(14-8-10)7-11(16)17/h2,4-5,8H,1,3,6-7H2,(H,16,17)(H2,13,15,18)
InChIKeyZPDHQKWNPVNAGA-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.41
Rot. Bonds6

About 2-[5-(but-3-enylcarbamoylamino)-2-pyridinyl]acetic acid

2-[5-(but-3-enylcarbamoylamino)-2-pyridinyl]acetic acid (PubChem CID 107340820) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is 2-[5-(but-3-enylcarbamoylamino)-2-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[5-(but-3-enylcarbamoylamino)-2-pyridinyl]acetic acid
PubChem CID107340820
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Name2-[5-(but-3-enylcarbamoylamino)-2-pyridinyl]acetic acid
SMILESC=CCCNC(=O)Nc1ccc(CC(=O)O)nc1
InChIInChI=1S/C12H15N3O3/c1-2-3-6-13-12(18)15-10-5-4-9(14-8-10)7-11(16)17/h2,4-5,8H,1,3,6-7H2,(H,16,17)(H2,13,15,18)
InChIKeyZPDHQKWNPVNAGA-UHFFFAOYSA-N
XLogP1.41
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[5-(3,3-dimethylbutylcarbamoylamino)-2-pyridinyl]acetic acid
CID 107340868
2-[5-(2-carbamoyloxyethylcarbamoylamino)-2-pyridinyl]acetic acid
CID 107340802
2-[5-[4-(dimethylamino)butylcarbamoylamino]-2-pyridinyl]acetic acid
CID 107340633
2-[5-(carbamoylamino)-2-pyridinyl]acetic acid
CID 107339512
2-[5-(2,2,3,3-tetrafluoropropylcarbamoylamino)-2-pyridinyl]acetic acid
CID 106295042
2-[5-[2-(dimethylamino)propylcarbamoylamino]-2-pyridinyl]acetic acid
CID 107340627
2-[5-(1,3-thiazol-2-ylmethylcarbamoylamino)-2-pyridinyl]acetic acid
CID 107340578
2-[5-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoylamino]-2-pyridinyl]acetic acid
CID 106279156
2-[5-(oxolan-3-ylmethylcarbamoylamino)-2-pyridinyl]acetic acid
CID 107340659
2-(5-formamido-2-pyridinyl)acetic acid
CID 107339372
2-[5-(dimethylcarbamoylamino)-2-pyridinyl]acetic acid
CID 107339518
2-[5-[(1-amino-2-methyl-1-oxopropan-2-yl)carbamoylamino]-2-pyridinyl]acetic acid
CID 107340628

Frequently Asked Questions

What is the IUPAC name of 2-[5-(but-3-enylcarbamoylamino)-2-pyridinyl]acetic acid?
The IUPAC name of 2-[5-(but-3-enylcarbamoylamino)-2-pyridinyl]acetic acid (CID 107340820) is 2-[5-(but-3-enylcarbamoylamino)-2-pyridinyl]acetic acid.
What is the SMILES notation for 2-[5-(but-3-enylcarbamoylamino)-2-pyridinyl]acetic acid?
The canonical SMILES for 2-[5-(but-3-enylcarbamoylamino)-2-pyridinyl]acetic acid is C=CCCNC(=O)Nc1ccc(CC(=O)O)nc1.
What is the InChIKey of 2-[5-(but-3-enylcarbamoylamino)-2-pyridinyl]acetic acid?
The InChIKey is ZPDHQKWNPVNAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3/c1-2-3-6-13-12(18)15-10-5-4-9(14-8-10)7-11(16)17/h2,4-5,8H,1,3,6-7H2,(H,16,17)(H2,13,15,18).
What are the key properties of 2-[5-(but-3-enylcarbamoylamino)-2-pyridinyl]acetic acid?
2-[5-(but-3-enylcarbamoylamino)-2-pyridinyl]acetic acid has a molecular weight of 249.27 g/mol, XLogP of 1.41, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(but-3-enylcarbamoylamino)-2-pyridinyl]acetic acid is sourced from PubChem (CID 107340820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).